1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

C81H60N2 — CID 163557272

IUPAC1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccccc1C1(c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc(C7(c8ccccc8C)c8ccccc8C8C=CC=CC87C)c6)ccc6ccc3c4c65)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C81H60N2/c1-54-24-10-15-37-69(54)80(72-40-17-12-34-64(72)65-35-13-18-41-73(65)80)58-26-22-32-62(52-58)82(60-28-6-4-7-29-60)75-49-45-56-44-48-68-76(50-46-57-43-47-67(75)77(56)78(57)68)83(61-30-8-5-9-31-61)63-33-23-27-59(53-63)81(70-38-16-11-25-55(70)2)74-42-19-14-36-66(74)71-39-20-21-51-79(71,81)3/h4-53,71H,1-3H3
InChIKeyFODZYNULSAKHFM-UHFFFAOYSA-N
MW1061.39 g/mol
LogP21.07
Rot. Bonds10

About 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine

1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 163557272) has the molecular formula C81H60N2 and a molecular weight of 1061.39 g/mol. Its IUPAC name is 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
PubChem CID163557272
Molecular FormulaC81H60N2
Molecular Weight1061.39 g/mol
Exact Mass1060.48
IUPAC Name1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
SMILESCc1ccccc1C1(c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc(C7(c8ccccc8C)c8ccccc8C8C=CC=CC87C)c6)ccc6ccc3c4c65)c2)c2ccccc2-c2ccccc21
InChIInChI=1S/C81H60N2/c1-54-24-10-15-37-69(54)80(72-40-17-12-34-64(72)65-35-13-18-41-73(65)80)58-26-22-32-62(52-58)82(60-28-6-4-7-29-60)75-49-45-56-44-48-68-76(50-46-57-43-47-67(75)77(56)78(57)68)83(61-30-8-5-9-31-61)63-33-23-27-59(53-63)81(70-38-16-11-25-55(70)2)74-42-19-14-36-66(74)71-39-20-21-51-79(71,81)3/h4-53,71H,1-3H3
InChIKeyFODZYNULSAKHFM-UHFFFAOYSA-N
XLogP21.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.39
LogP ≤ 521.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 58233528
1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-1-N,6-N-bis(3-propan-2-ylphenyl)pyrene-1,6-diamine
CID 58233584
N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]pyren-1-amine
CID 58233592
1-N,1-N-bis(3,5-dimethylphenyl)-6-N,6-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 126743874
1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 88958678
1-N,6-N-bis(2,6-dimethylphenyl)-3,8-diphenyl-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-6-N-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 118333146
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 58233575
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine;2,9-dinaphthalen-2-yl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline
CID 159772726
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylfluoren-9-yl)-2,6-dipropylphenyl]pyrene-1,6-diamine
CID 118333123
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412464
2-[4-(N-[6-(N-(9,9-dimethylfluoren-2-yl)anilino)pyren-1-yl]anilino)-2,6-dimethylphenyl]-3-ethenylphenol
CID 121373796

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine (CID 163557272) is 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is Cc1ccccc1C1(c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cccc(C7(c8ccccc8C)c8ccccc8C8C=CC=CC87C)c6)ccc6ccc3c4c65)c2)c2ccccc2-c2ccccc21.
What is the InChIKey of 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
The InChIKey is FODZYNULSAKHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60N2/c1-54-24-10-15-37-69(54)80(72-40-17-12-34-64(72)65-35-13-18-41-73(65)80)58-26-22-32-62(52-58)82(60-28-6-4-7-29-60)75-49-45-56-44-48-68-76(50-46-57-43-47-67(75)77(56)78(57)68)83(61-30-8-5-9-31-61)63-33-23-27-59(53-63)81(70-38-16-11-25-55(70)2)74-42-19-14-36-66(74)71-39-20-21-51-79(71,81)3/h4-53,71H,1-3H3.
What are the key properties of 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine?
1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 1061.39 g/mol, XLogP of 21.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[9a-methyl-9-(2-methylphenyl)-4aH-fluoren-9-yl]phenyl]-6-N-[3-[9-(2-methylphenyl)fluoren-9-yl]phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 163557272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).